CID 452995

Fpmpdap

Structural Information

Molecular Formula

C₉H₁₄FN₆O₄P

SMILES

C1=NC2=C(N=C(N=C2N1CC(CF)OCP(=O)(O)O)N)N

InChI

InChI=1S/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15)

InChIKey

GFVHBMMZFJJYDN-UHFFFAOYSA-N

Compound name

[1-(2,6-diaminopurin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 44
Patents: 320.0798 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	321.08708	168.2
[M+Na]+	343.06902	176.1
[M-H]-	319.07252	162.9
[M+NH4]+	338.11362	178.0
[M+K]+	359.04296	173.5
[M+H-H2O]+	303.07706	156.9
[M+HCOO]-	365.07800	189.2
[M+CH3COO]-	379.09365	206.4
[M+Na-2H]-	341.05447	169.7
[M]+	320.07925	168.3
[M]-	320.08035	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe